(2-oxochromen-7-yl) octadeca-6,9,12-trienoate

C27H34O4 — CID 53393978

IUPAC(2-oxochromen-7-yl) octadeca-6,9,12-trienoate
SMILESCCCCCC=CCC=CCC=CCCCCC(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C27H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(28)30-24-20-18-23-19-21-27(29)31-25(23)22-24/h6-7,9-10,12-13,18-22H,2-5,8,11,14-17H2,1H3
InChIKeyLPIXSKJJCANUQD-UHFFFAOYSA-N
MW422.57 g/mol
LogP7.29
Rot. Bonds14

About (2-oxochromen-7-yl) octadeca-6,9,12-trienoate

(2-oxochromen-7-yl) octadeca-6,9,12-trienoate (PubChem CID 53393978) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is (2-oxochromen-7-yl) octadeca-6,9,12-trienoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) octadeca-6,9,12-trienoate
PubChem CID53393978
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Name(2-oxochromen-7-yl) octadeca-6,9,12-trienoate
SMILESCCCCCC=CCC=CCC=CCCCCC(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C27H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(28)30-24-20-18-23-19-21-27(29)31-25(23)22-24/h6-7,9-10,12-13,18-22H,2-5,8,11,14-17H2,1H3
InChIKeyLPIXSKJJCANUQD-UHFFFAOYSA-N
XLogP7.29
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-oxochromen-7-yl) heptanoate
CID 87647336
(2-oxochromen-7-yl) (Z)-4-methyloctadec-9-enoate
CID 87531797
(4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate
CID 89027313
(2-oxochromen-7-yl) (Z)-4-(trifluoromethyl)octadec-9-enoate
CID 87634016
(2-oxochromen-7-yl) butanoate
CID 781717
(4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate
CID 157114062
(2-oxochromen-7-yl) 9-(oxiran-2-yl)nonanoate
CID 11772300
(3-oxo-1,2-dihydroinden-5-yl) (Z)-octadec-9-enoate
CID 69424372
(3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate
CID 123217724
(4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate
CID 68852300
(2-oxochromen-7-yl) 2-ethylhexanoate
CID 71476038
[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] icosa-5,8,11,14-tetraenoate
CID 68913486

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) octadeca-6,9,12-trienoate?
The IUPAC name of (2-oxochromen-7-yl) octadeca-6,9,12-trienoate (CID 53393978) is (2-oxochromen-7-yl) octadeca-6,9,12-trienoate.
What is the SMILES notation for (2-oxochromen-7-yl) octadeca-6,9,12-trienoate?
The canonical SMILES for (2-oxochromen-7-yl) octadeca-6,9,12-trienoate is CCCCCC=CCC=CCC=CCCCCC(=O)Oc1ccc2ccc(=O)oc2c1.
What is the InChIKey of (2-oxochromen-7-yl) octadeca-6,9,12-trienoate?
The InChIKey is LPIXSKJJCANUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(28)30-24-20-18-23-19-21-27(29)31-25(23)22-24/h6-7,9-10,12-13,18-22H,2-5,8,11,14-17H2,1H3.
What are the key properties of (2-oxochromen-7-yl) octadeca-6,9,12-trienoate?
(2-oxochromen-7-yl) octadeca-6,9,12-trienoate has a molecular weight of 422.57 g/mol, XLogP of 7.29, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) octadeca-6,9,12-trienoate is sourced from PubChem (CID 53393978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).